1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide

C31H31FN4O2 — CID 18410202

IUPAC1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CCc2ccc(F)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H31FN4O2/c1-34(16-17-38-2)31(37)30-21-35(20-29(30)28-9-5-7-24-6-3-4-8-27(24)28)19-26-18-33-22-36(26)15-14-23-10-12-25(32)13-11-23/h3-13,18,20-22H,14-17,19H2,1-2H3
InChIKeyVHKZDFDFZXQCOX-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.65
Rot. Bonds10

About 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide

1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (PubChem CID 18410202) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
PubChem CID18410202
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CCc2ccc(F)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H31FN4O2/c1-34(16-17-38-2)31(37)30-21-35(20-29(30)28-9-5-7-24-6-3-4-8-27(24)28)19-26-18-33-22-36(26)15-14-23-10-12-25(32)13-11-23/h3-13,18,20-22H,14-17,19H2,1-2H3
InChIKeyVHKZDFDFZXQCOX-UHFFFAOYSA-N
XLogP5.65
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (CID 18410202) is 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is COCCN(C)C(=O)c1cn(Cc2cncn2CCc2ccc(F)cc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The InChIKey is VHKZDFDFZXQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-34(16-17-38-2)31(37)30-21-35(20-29(30)28-9-5-7-24-6-3-4-8-27(24)28)19-26-18-33-22-36(26)15-14-23-10-12-25(32)13-11-23/h3-13,18,20-22H,14-17,19H2,1-2H3.
What are the key properties of 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 18410202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).